PC-Compounds ::= {
  {
    id {
      id cid 69812662
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46
      },
      element {
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 3,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        6,
        10,
        41,
        4,
        5,
        6,
        7,
        8,
        11,
        12,
        13,
        9,
        27,
        28,
        29,
        10,
        14,
        10,
        15,
        16,
        30,
        17,
        31,
        18,
        32,
        20,
        33,
        34,
        35,
        36,
        20,
        37,
        19,
        38,
        19,
        39,
        21,
        40,
        22,
        23,
        24,
        42,
        25,
        43,
        26,
        44,
        26,
        45,
        46
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 4,
        top 5,
        bottom 6,
        below 7,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46
        },
        conformers {
          {
            x {
              { 63981, 10, -4 },
              { 4666, 10, -3 },
              { 4666, 10, -3 },
              { 38, 10, -1 },
              { 5166, 10, -3 },
              { 55321, 10, -4 },
              { 4166, 10, -3 },
              { 38, 10, -1 },
              { 55321, 10, -4 },
              { 4666, 10, -3 },
              { 29061, 10, -4 },
              { 6166, 10, -3 },
              { 4666, 10, -3 },
              { 29061, 10, -4 },
              { 63981, 10, -4 },
              { 2, 10, 0 },
              { 6666, 10, -3 },
              { 5166, 10, -3 },
              { 6166, 10, -3 },
              { 2, 10, 0 },
              { 6666, 10, -3 },
              { 6166, 10, -3 },
              { 7666, 10, -3 },
              { 6666, 10, -3 },
              { 8166, 10, -3 },
              { 7666, 10, -3 },
              { 36291, 10, -4 },
              { 3856, 10, -3 },
              { 4703, 10, -3 },
              { 29132, 10, -4 },
              { 6476, 10, -3 },
              { 4046, 10, -3 },
              { 29132, 10, -4 },
              { 67081, 10, -4 },
              { 6935, 10, -3 },
              { 60881, 10, -4 },
              { 14643, 10, -4 },
              { 7286, 10, -3 },
              { 4856, 10, -3 },
              { 14643, 10, -4 },
              { 5203, 10, -3 },
              { 5546, 10, -3 },
              { 7976, 10, -3 },
              { 6356, 10, -3 },
              { 8786, 10, -3 },
              { 7976, 10, -3 }
            },
            y {
              { 9431, 10, -4 },
              { 39431, 10, -4 },
              { 9431, 10, -4 },
              { 14431, 10, -4 },
              { 771, 10, -4 },
              { 14431, 10, -4 },
              { 771, 10, -4 },
              { 24431, 10, -4 },
              { 24431, 10, -4 },
              { 29431, 10, -4 },
              { 9084, 10, -4 },
              { 771, 10, -4 },
              { -789, 10, -3 },
              { 29777, 10, -4 },
              { 29431, 10, -4 },
              { 14223, 10, -4 },
              { -789, 10, -3 },
              { -1655, 10, -3 },
              { -1655, 10, -3 },
              { 24639, 10, -4 },
              { -2521, 10, -3 },
              { -3387, 10, -3 },
              { -2521, 10, -3 },
              { -42531, 10, -4 },
              { -3387, 10, -3 },
              { -42531, 10, -4 },
              { 3871, 10, -4 },
              { -4599, 10, -4 },
              { -2329, 10, -4 },
              { 2885, 10, -4 },
              { 614, 10, -3 },
              { -789, 10, -3 },
              { 35977, 10, -4 },
              { 24061, 10, -4 },
              { 32531, 10, -4 },
              { 348, 10, -2 },
              { 11102, 10, -4 },
              { -789, 10, -3 },
              { -21919, 10, -4 },
              { 2776, 10, -3 },
              { 42531, 10, -4 },
              { -3387, 10, -3 },
              { -19841, 10, -4 },
              { -479, 10, -2 },
              { -3387, 10, -3 },
              { -479, 10, -2 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                4,
                4,
                5,
                5,
                8,
                11,
                12,
                13,
                14,
                16,
                17,
                18,
                21,
                21,
                22,
                23,
                24,
                25
              },
              aid2 {
                7,
                8,
                11,
                12,
                13,
                14,
                16,
                17,
                18,
                20,
                20,
                19,
                19,
                22,
                23,
                24,
                25,
                26,
                26
              }
            }
          }
        }
      }
    },
    charge 1,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 569, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 2
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value binary '00000371E07A30000000000000000000000000000000000000003060
C1000000000000815000001E00000800000C0C81980432C0830002008802255250008200002122
00088801086CC8082662C0919184700866C601C8D90790C0E00E88000000000200001000000000
040000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-hydroxy-1,3-dimethyl-1-(4-phenylphenyl)quinolin-1-ium-2-
one"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-hydroxy-1,3-dimethyl-1-(4-phenylphenyl)-2-quinolin-1-ium
one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-hydroxy-1,3-dimethyl-1-(4-phenylphenyl)quinolin-1-ium-2-
one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-hydroxy-1,3-dimethyl-1-(4-phenylphenyl)quinolin-1-ium-2-
one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1,3-dimethyl-4-oxidanyl-1-(4-phenylphenyl)quinolin-1-ium-2
-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-hydroxy-1,3-dimethyl-1-(4-phenylphenyl)quinolin-1-ium-2-
one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C23H19NO2/c1-16-22(25)20-10-6-7-11-21(20)24(2,23(
16)26)19-14-12-18(13-15-19)17-8-4-3-5-9-17/h3-15H,1-2H3/p+1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "OBFPQBLUZKDMMH-UHFFFAOYSA-O"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 48, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "342.149403881"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C23H20NO2+"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "342.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C(C2=CC=CC=C2[N+](C1=O)(C)C3=CC=C(C=C3)C4=CC=CC=C4)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C(C2=CC=CC=C2[N+](C1=O)(C)C3=CC=C(C=C3)C4=CC=CC=C4)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 373, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "342.149403881"
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}